3-methyl-4-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]butanoic acid

C12H21N3O2 — CID 55156941

IUPAC3-methyl-4-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]butanoic acid
SMILESCC(C)Cc1nc(CC(C)CC(=O)O)n(C)n1
InChIInChI=1S/C12H21N3O2/c1-8(2)5-10-13-11(15(4)14-10)6-9(3)7-12(16)17/h8-9H,5-7H2,1-4H3,(H,16,17)
InChIKeyRDNMTQHXJHNLBS-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.67
Rot. Bonds6

About 3-methyl-4-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]butanoic acid

3-methyl-4-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]butanoic acid (PubChem CID 55156941) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 3-methyl-4-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]butanoic acid
PubChem CID55156941
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name3-methyl-4-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]butanoic acid
SMILESCC(C)Cc1nc(CC(C)CC(=O)O)n(C)n1
InChIInChI=1S/C12H21N3O2/c1-8(2)5-10-13-11(15(4)14-10)6-9(3)7-12(16)17/h8-9H,5-7H2,1-4H3,(H,16,17)
InChIKeyRDNMTQHXJHNLBS-UHFFFAOYSA-N
XLogP1.67
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]butanoic acid?
The IUPAC name of 3-methyl-4-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]butanoic acid (CID 55156941) is 3-methyl-4-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]butanoic acid.
What is the SMILES notation for 3-methyl-4-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]butanoic acid?
The canonical SMILES for 3-methyl-4-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]butanoic acid is CC(C)Cc1nc(CC(C)CC(=O)O)n(C)n1.
What is the InChIKey of 3-methyl-4-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]butanoic acid?
The InChIKey is RDNMTQHXJHNLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-8(2)5-10-13-11(15(4)14-10)6-9(3)7-12(16)17/h8-9H,5-7H2,1-4H3,(H,16,17).
What are the key properties of 3-methyl-4-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]butanoic acid?
3-methyl-4-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]butanoic acid has a molecular weight of 239.32 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]butanoic acid is sourced from PubChem (CID 55156941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).